1-[(2S)-but-3-en-2-yl]-3-[[(2S)-tridecan-2-yl]carbamothioylamino]thiourea

C19H38N4S2 — CID 98132830

IUPAC1-[(2S)-but-3-en-2-yl]-3-[[(2S)-tridecan-2-yl]carbamothioylamino]thiourea
SMILESC=C[C@H](C)NC(=S)NNC(=S)N[C@@H](C)CCCCCCCCCCC
InChIInChI=1S/C19H38N4S2/c1-5-7-8-9-10-11-12-13-14-15-17(4)21-19(25)23-22-18(24)20-16(3)6-2/h6,16-17H,2,5,7-15H2,1,3-4H3,(H2,20,22,24)(H2,21,23,25)/t16-,17-/m0/s1
InChIKeyNFSOZSPQTXNEJG-IRXDYDNUSA-N
MW386.68 g/mol
LogP4.71
Rot. Bonds13

About 1-[(2S)-but-3-en-2-yl]-3-[[(2S)-tridecan-2-yl]carbamothioylamino]thiourea

1-[(2S)-but-3-en-2-yl]-3-[[(2S)-tridecan-2-yl]carbamothioylamino]thiourea (PubChem CID 98132830) has the molecular formula C19H38N4S2 and a molecular weight of 386.68 g/mol. Its IUPAC name is 1-[(2S)-but-3-en-2-yl]-3-[[(2S)-tridecan-2-yl]carbamothioylamino]thiourea.

Molecular Properties

Compound Name1-[(2S)-but-3-en-2-yl]-3-[[(2S)-tridecan-2-yl]carbamothioylamino]thiourea
PubChem CID98132830
Molecular FormulaC19H38N4S2
Molecular Weight386.68 g/mol
Exact Mass386.25
IUPAC Name1-[(2S)-but-3-en-2-yl]-3-[[(2S)-tridecan-2-yl]carbamothioylamino]thiourea
SMILESC=C[C@H](C)NC(=S)NNC(=S)N[C@@H](C)CCCCCCCCCCC
InChIInChI=1S/C19H38N4S2/c1-5-7-8-9-10-11-12-13-14-15-17(4)21-19(25)23-22-18(24)20-16(3)6-2/h6,16-17H,2,5,7-15H2,1,3-4H3,(H2,20,22,24)(H2,21,23,25)/t16-,17-/m0/s1
InChIKeyNFSOZSPQTXNEJG-IRXDYDNUSA-N
XLogP4.71
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.68
LogP ≤ 54.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-prop-2-enyl-3-[[(2S)-tridecan-2-yl]carbamothioylamino]thiourea
CID 98132831
1-amino-3-octan-2-ylthiourea
CID 61480356
tetradecan-2-ylthiourea
CID 21132755
1-butyl-3-heptan-2-ylthiourea
CID 19650957
N-octadecan-2-ylhexadecanamide
CID 87600664
N-heptan-2-yldodecanamide
CID 3484810
sulfane;N-tetradecan-2-ylprop-2-enamide
CID 161423391
CID 172681063
CID 172681063
N-dodecan-2-ylpropanamide
CID 174988669
(3S,4R)-3-methylundec-1-en-4-ol
CID 10986975
sodium N-heptan-2-ylcarbamodithioate
CID 23720858
2-methyl-N-octan-2-ylprop-2-enamide
CID 54184108

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-but-3-en-2-yl]-3-[[(2S)-tridecan-2-yl]carbamothioylamino]thiourea?
The IUPAC name of 1-[(2S)-but-3-en-2-yl]-3-[[(2S)-tridecan-2-yl]carbamothioylamino]thiourea (CID 98132830) is 1-[(2S)-but-3-en-2-yl]-3-[[(2S)-tridecan-2-yl]carbamothioylamino]thiourea.
What is the SMILES notation for 1-[(2S)-but-3-en-2-yl]-3-[[(2S)-tridecan-2-yl]carbamothioylamino]thiourea?
The canonical SMILES for 1-[(2S)-but-3-en-2-yl]-3-[[(2S)-tridecan-2-yl]carbamothioylamino]thiourea is C=C[C@H](C)NC(=S)NNC(=S)N[C@@H](C)CCCCCCCCCCC.
What is the InChIKey of 1-[(2S)-but-3-en-2-yl]-3-[[(2S)-tridecan-2-yl]carbamothioylamino]thiourea?
The InChIKey is NFSOZSPQTXNEJG-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H38N4S2/c1-5-7-8-9-10-11-12-13-14-15-17(4)21-19(25)23-22-18(24)20-16(3)6-2/h6,16-17H,2,5,7-15H2,1,3-4H3,(H2,20,22,24)(H2,21,23,25)/t16-,17-/m0/s1.
What are the key properties of 1-[(2S)-but-3-en-2-yl]-3-[[(2S)-tridecan-2-yl]carbamothioylamino]thiourea?
1-[(2S)-but-3-en-2-yl]-3-[[(2S)-tridecan-2-yl]carbamothioylamino]thiourea has a molecular weight of 386.68 g/mol, XLogP of 4.71, 13 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-but-3-en-2-yl]-3-[[(2S)-tridecan-2-yl]carbamothioylamino]thiourea is sourced from PubChem (CID 98132830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).