1-[(Z)-anthracen-9-ylmethylideneamino]-3-prop-2-enylthiourea

C19H17N3S — CID 6178455

IUPAC1-[(Z)-anthracen-9-ylmethylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C\c1c2ccccc2cc2ccccc12
InChIInChI=1S/C19H17N3S/c1-2-11-20-19(23)22-21-13-18-16-9-5-3-7-14(16)12-15-8-4-6-10-17(15)18/h2-10,12-13H,1,11H2,(H2,20,22,23)/b21-13-
InChIKeyDHAPTCXTGZEHLT-BKUYFWCQSA-N
MW319.43 g/mol
LogP3.98
Rot. Bonds4

About 1-[(Z)-anthracen-9-ylmethylideneamino]-3-prop-2-enylthiourea

1-[(Z)-anthracen-9-ylmethylideneamino]-3-prop-2-enylthiourea (PubChem CID 6178455) has the molecular formula C19H17N3S and a molecular weight of 319.43 g/mol. Its IUPAC name is 1-[(Z)-anthracen-9-ylmethylideneamino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[(Z)-anthracen-9-ylmethylideneamino]-3-prop-2-enylthiourea
PubChem CID6178455
Molecular FormulaC19H17N3S
Molecular Weight319.43 g/mol
Exact Mass319.11
IUPAC Name1-[(Z)-anthracen-9-ylmethylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C\c1c2ccccc2cc2ccccc12
InChIInChI=1S/C19H17N3S/c1-2-11-20-19(23)22-21-13-18-16-9-5-3-7-14(16)12-15-8-4-6-10-17(15)18/h2-10,12-13H,1,11H2,(H2,20,22,23)/b21-13-
InChIKeyDHAPTCXTGZEHLT-BKUYFWCQSA-N
XLogP3.98
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-anthracen-9-ylmethylideneamino]-3-(2-methoxyethyl)thiourea
CID 6906755
1-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-3-prop-2-enylthiourea
CID 110508330
(anthracen-9-ylmethylideneamino)thiourea
CID 668113
1-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-prop-2-enylthiourea
CID 7539503
1-[(E)-(3-bromophenyl)methylideneamino]-3-prop-2-enylthiourea
CID 7695022
1-[(3-bromophenyl)methylideneamino]-3-prop-2-enylthiourea
CID 3625967
1-(anthracen-9-ylmethylideneamino)-3-(2,4-dimethylphenyl)thiourea
CID 4561308
1-[(Z)-(2-ethoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 6085782
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-prop-2-enylthiourea
CID 3660487
1-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 135717163
1-prop-2-enyl-3-[(E)-pyridin-4-ylmethylideneamino]thiourea
CID 7694999
1-[(E)-phenacylideneamino]-3-prop-2-enylthiourea
CID 140501795

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-anthracen-9-ylmethylideneamino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[(Z)-anthracen-9-ylmethylideneamino]-3-prop-2-enylthiourea (CID 6178455) is 1-[(Z)-anthracen-9-ylmethylideneamino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[(Z)-anthracen-9-ylmethylideneamino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[(Z)-anthracen-9-ylmethylideneamino]-3-prop-2-enylthiourea is C=CCNC(=S)N/N=C\c1c2ccccc2cc2ccccc12.
What is the InChIKey of 1-[(Z)-anthracen-9-ylmethylideneamino]-3-prop-2-enylthiourea?
The InChIKey is DHAPTCXTGZEHLT-BKUYFWCQSA-N. The full InChI is InChI=1S/C19H17N3S/c1-2-11-20-19(23)22-21-13-18-16-9-5-3-7-14(16)12-15-8-4-6-10-17(15)18/h2-10,12-13H,1,11H2,(H2,20,22,23)/b21-13-.
What are the key properties of 1-[(Z)-anthracen-9-ylmethylideneamino]-3-prop-2-enylthiourea?
1-[(Z)-anthracen-9-ylmethylideneamino]-3-prop-2-enylthiourea has a molecular weight of 319.43 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-anthracen-9-ylmethylideneamino]-3-prop-2-enylthiourea is sourced from PubChem (CID 6178455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).