1-[2-(carbamoylamino)-1-chloroethyl]-1,3-bis(prop-2-enyl)urea

C10H17ClN4O2 — CID 175301104

IUPAC1-[2-(carbamoylamino)-1-chloroethyl]-1,3-bis(prop-2-enyl)urea
SMILESC=CCNC(=O)N(CC=C)C(Cl)CNC(N)=O
InChIInChI=1S/C10H17ClN4O2/c1-3-5-13-10(17)15(6-4-2)8(11)7-14-9(12)16/h3-4,8H,1-2,5-7H2,(H,13,17)(H3,12,14,16)
InChIKeyMDNKGPNWHLMPDH-UHFFFAOYSA-N
MW260.73 g/mol
LogP0.60
Rot. Bonds7

About 1-[2-(carbamoylamino)-1-chloroethyl]-1,3-bis(prop-2-enyl)urea

1-[2-(carbamoylamino)-1-chloroethyl]-1,3-bis(prop-2-enyl)urea (PubChem CID 175301104) has the molecular formula C10H17ClN4O2 and a molecular weight of 260.73 g/mol. Its IUPAC name is 1-[2-(carbamoylamino)-1-chloroethyl]-1,3-bis(prop-2-enyl)urea.

Molecular Properties

Compound Name1-[2-(carbamoylamino)-1-chloroethyl]-1,3-bis(prop-2-enyl)urea
PubChem CID175301104
Molecular FormulaC10H17ClN4O2
Molecular Weight260.73 g/mol
Exact Mass260.10
IUPAC Name1-[2-(carbamoylamino)-1-chloroethyl]-1,3-bis(prop-2-enyl)urea
SMILESC=CCNC(=O)N(CC=C)C(Cl)CNC(N)=O
InChIInChI=1S/C10H17ClN4O2/c1-3-5-13-10(17)15(6-4-2)8(11)7-14-9(12)16/h3-4,8H,1-2,5-7H2,(H,13,17)(H3,12,14,16)
InChIKeyMDNKGPNWHLMPDH-UHFFFAOYSA-N
XLogP0.60
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.73
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(carbamoylamino)-1-chloroethyl]-1,3-bis(prop-2-enyl)urea?
The IUPAC name of 1-[2-(carbamoylamino)-1-chloroethyl]-1,3-bis(prop-2-enyl)urea (CID 175301104) is 1-[2-(carbamoylamino)-1-chloroethyl]-1,3-bis(prop-2-enyl)urea.
What is the SMILES notation for 1-[2-(carbamoylamino)-1-chloroethyl]-1,3-bis(prop-2-enyl)urea?
The canonical SMILES for 1-[2-(carbamoylamino)-1-chloroethyl]-1,3-bis(prop-2-enyl)urea is C=CCNC(=O)N(CC=C)C(Cl)CNC(N)=O.
What is the InChIKey of 1-[2-(carbamoylamino)-1-chloroethyl]-1,3-bis(prop-2-enyl)urea?
The InChIKey is MDNKGPNWHLMPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClN4O2/c1-3-5-13-10(17)15(6-4-2)8(11)7-14-9(12)16/h3-4,8H,1-2,5-7H2,(H,13,17)(H3,12,14,16).
What are the key properties of 1-[2-(carbamoylamino)-1-chloroethyl]-1,3-bis(prop-2-enyl)urea?
1-[2-(carbamoylamino)-1-chloroethyl]-1,3-bis(prop-2-enyl)urea has a molecular weight of 260.73 g/mol, XLogP of 0.60, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(carbamoylamino)-1-chloroethyl]-1,3-bis(prop-2-enyl)urea is sourced from PubChem (CID 175301104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).